tetano
Editor, Senior Moderator
J Virol Methods
. 2021 Dec 9;114424.
doi: 10.1016/j.jviromet.2021.114424. Online ahead of print.
Screening of potential spike glycoprotein / ACE2 dual antagonists against COVID-19 in silico molecular docking
Ran Yu[SUP] 1 [/SUP], Peng Li[SUP] 2 [/SUP]
Affiliations
Abstract
The novel coronavirus disease has spread rapidly and caused sustained pressure on economic and medical resources to many countries. Vaccines and effective drugs are needed to fight against the epidemic. Traditional Chinese Medicine (TCM) plays an important and effective role in the treatment of COVID-19. Therefore, the active components of TCM are potential structural basis for the discovery of antiviral drugs. Through screening by molecular docking, Oleanolic acid, Tryptanthrin, Chrysophanol and Rhein were found to have better spike protein and ACE2 inhibitory activity, which could block the invasion and recognition of SARS-CoV-2 at the same time, should be investigated as antiviral candidates.
Keywords: ACE2; SARS-CoV-2; dual antagonists; spike glycoprotein.
. 2021 Dec 9;114424.
doi: 10.1016/j.jviromet.2021.114424. Online ahead of print.
Screening of potential spike glycoprotein / ACE2 dual antagonists against COVID-19 in silico molecular docking
Ran Yu[SUP] 1 [/SUP], Peng Li[SUP] 2 [/SUP]
Affiliations
- PMID: 34896453
- DOI: 10.1016/j.jviromet.2021.114424
Abstract
The novel coronavirus disease has spread rapidly and caused sustained pressure on economic and medical resources to many countries. Vaccines and effective drugs are needed to fight against the epidemic. Traditional Chinese Medicine (TCM) plays an important and effective role in the treatment of COVID-19. Therefore, the active components of TCM are potential structural basis for the discovery of antiviral drugs. Through screening by molecular docking, Oleanolic acid, Tryptanthrin, Chrysophanol and Rhein were found to have better spike protein and ACE2 inhibitory activity, which could block the invasion and recognition of SARS-CoV-2 at the same time, should be investigated as antiviral candidates.
Keywords: ACE2; SARS-CoV-2; dual antagonists; spike glycoprotein.